4851739
  -OEChem-05201318243D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.1702    1.1792    1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784   -0.9613    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -1.1998   -0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    2.9269   -1.1810 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7801    3.0701   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104    2.4276   -0.4814 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5303   -3.0167    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    0.4822    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    1.0870   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.6759    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.9521    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912    0.3644   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -0.8235    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.3567   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2477   -1.5459    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    0.2196   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.6160    1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -0.2967   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.0996    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1057   -0.8944   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316   -1.7071   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2876   -1.3943   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    0.8144   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.2941    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -2.5608    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204    0.2708   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174    0.9697    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395   -0.6369   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817    0.0633    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -2.2273   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -0.5775   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3128   -1.7575   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.5625   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -3.5047    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4851739

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
8
10
7
2
3
9
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.17
10 0.08
11 0.09
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.42
21 0.54
22 0.06
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
33 0.37
34 0.37
4 -0.52
5 -0.52
6 0.91
7 -0.8
8 0.08
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 donor
6 10 14 16 17 18 19 rings
6 8 9 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
004A081B00000001

> <PUBCHEM_MMFF94_ENERGY>
82.591

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313103034103905467
11315621 136 18266171923600138375
11578080 2 18058430046387797760
12236239 1 18131074839716169209
12553582 1 18261394377941274122
12616971 3 18272375291447760435
12633257 1 14261337077083630103
13009979 54 17988373584654110744
13533116 47 18339363084588195371
13675066 3 13038917655105018899
13911987 19 17750820825568051134
13955234 65 18269272550458236705
14178342 30 16199606683669313025
14576447 43 18411139104638779234
14767858 380 18261693510414632102
15188451 53 15266762422052063647
15342816 4 18270125596089273558
17349148 13 17775283880943041543
17539 30 17901100820447893132
1813 80 18270691861472182110
18186145 218 17168136854520326297
18222031 100 18411413982313419946
193927 3 18202291285636384295
19784866 240 18273497858006385175
200 152 18410573968351507339
20388580 30 18411699881042992300
20554085 129 17984698090042061912
20600515 1 16271376188175472913
20645477 70 18188206606330226553
20715895 44 10668267188673231783
21304303 282 16831200586969968196
221357 26 18186517683534685557
221490 88 18116729575869983330
22393880 68 17531242902860748379
22646028 28 18131349709080690219
23402539 116 18264776450492390314
23559900 14 18336541720149590099
23596394 208 17821719542396626219
23598291 2 18342187652033842881
25147074 1 18129399171116162545
2838139 119 13406802133450668190
3004659 81 18342168977927307987
3060560 45 18040427819740979754
312423 11 18341059579237409041
314194 84 18411708655793456410
3472631 163 12757155662541270299
351380 3 18202281381441936263
46194498 28 17749670782811001829
465052 167 18059578048696874631
5104073 3 16486408932225872083
5281201 14 18187076274270582741
559249 180 18130788894190186755
633830 44 17968081050561862909
70251023 43 18335417959099647721
7471813 234 18413108351011837648
7808743 9 13262397756831574831
7970288 3 18340204077218102406

> <PUBCHEM_SHAPE_MULTIPOLES>
413.44
11.58
2.54
1.37
7.31
1.09
0.05
-8.58
3.52
-3.52
0.66
1.08
-0.02
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.247

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$